[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate

C26H27NO4 — CID 18287853

IUPAC[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)CCC(=O)c3ccccc3)c2C)cc1C
InChIInChI=1S/C26H27NO4/c1-17-10-11-22(14-18(17)2)27-19(3)15-23(20(27)4)25(29)16-31-26(30)13-12-24(28)21-8-6-5-7-9-21/h5-11,14-15H,12-13,16H2,1-4H3
InChIKeyPULDTSJKOPDODK-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.10
Rot. Bonds8

About [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate

[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate (PubChem CID 18287853) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
PubChem CID18287853
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)CCC(=O)c3ccccc3)c2C)cc1C
InChIInChI=1S/C26H27NO4/c1-17-10-11-22(14-18(17)2)27-19(3)15-23(20(27)4)25(29)16-31-26(30)13-12-24(28)21-8-6-5-7-9-21/h5-11,14-15H,12-13,16H2,1-4H3
InChIKeyPULDTSJKOPDODK-UHFFFAOYSA-N
XLogP5.10
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18204185
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-hydroxypropanoate
CID 55886396
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128452
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 46692470
4-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzamide
CID 7931311
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2435528
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 40683266
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394576
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyrazine-2-carboxylate
CID 2641329
[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-phenoxypropanoate
CID 7841514

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate (CID 18287853) is [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)CCC(=O)c3ccccc3)c2C)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The InChIKey is PULDTSJKOPDODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-17-10-11-22(14-18(17)2)27-19(3)15-23(20(27)4)25(29)16-31-26(30)13-12-24(28)21-8-6-5-7-9-21/h5-11,14-15H,12-13,16H2,1-4H3.
What are the key properties of [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate has a molecular weight of 417.51 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 18287853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).